Re: [Wien] energy limit problems

Thank you, I see it was a very simple mistake…. > On Jul 28, 2017, at 15:25, Yoji Kobayashi <yo...@scl.kyoto-u.ac.jp> wrote: > > Dear users, > > I have been trying to optimize the volume for a Ti 111 slab and have run into > problems (struct file attached at t

[Wien] energy limit problems

0. 11 1 0 0 0. 1-1 0 0. 0 0 1 0. 12 == Yoji Kobayashi, Junior Assoc. Prof. yo...@scl.kyoto-u.ac.jp http://www.scl.kyoto-u.ac.jp/~yojik/index.htm Kageyama Group, Dept. of Energy and H

Re: [Wien] Parallelization and PBS on a single computer

. Many thanks again. Yoji > On Jun 29, 2017, at 14:49, Yoji Kobayashi <yo...@scl.kyoto-u.ac.jp> wrote: > > Dear Users, > > I have a some questions/problems regarding parallelization and PBS. > I’m not sure if I’m really running parallel vs. serial, and my PBS

[Wien] Parallelization and PBS on a single computer

@milkbar-computer:~/Yoji/YK-017-TiC$ cat wien2k_output /var/spool/torque/mom_priv/jobs/45.milkbar-computer.kage.SC: line 28: syntax error: unexpected end of file No .machines file has been created in the case folder. How can I successfully submit serial/parallel PBS j